1-benzyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 244630
• Molecular Formular: C16H18ClN
• Molecular Mass: 259.77382
• Monoisotopic Mass: 259.11277726
• SMILES: C1(c2c(CCN1)cccc2)Cc1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)CC1NCCc2c1cccc2.Cl
• InChI: InChI=1S/C16H17N.ClH/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16;/h1-9,16-17H,10-12H2;1H
• InChIKey: NWSISAGBOKRDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 1BnTIQ hydrochloride
• Synonyms: 1-benzyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD02113307
• PubChem SID: 164300540
• PubChem CID: 67703257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46666107
• LogD (pH = 7.4): 1.5354242
• Log P: 3.6443846
• Molar Refractivity: 71.6534 cm^3
• Polarizability: 28.023153 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.532

Product Information

• Purity: 95%